2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

C38H62O7 — CID 162915352

IUPAC2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
SMILESC=C(C=CC=C(COCC(O)CO)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(C)O)C1O)CCC=C(C)CCCC(C)C
InChIInChI=1S/C38H62O7/c1-27(2)11-7-12-28(3)13-8-14-29(4)15-9-16-31(25-45-26-32(42)24-41)34-19-21-38(36(34)43)35(17-10-22-39)33(30(5)23-40)18-20-37(38,6)44/h9,13,15-16,23,27,32,34-36,39,41-44H,4,7-8,10-12,14,17-22,24-26H2,1-3,5-6H3
InChIKeySZTGJQWCAPKGOY-UHFFFAOYSA-N
MW630.91 g/mol
LogP6.15
Rot. Bonds19

About 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal (PubChem CID 162915352) has the molecular formula C38H62O7 and a molecular weight of 630.91 g/mol. Its IUPAC name is 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal.

Molecular Properties

Compound Name2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
PubChem CID162915352
Molecular FormulaC38H62O7
Molecular Weight630.91 g/mol
Exact Mass630.45
IUPAC Name2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
SMILESC=C(C=CC=C(COCC(O)CO)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(C)O)C1O)CCC=C(C)CCCC(C)C
InChIInChI=1S/C38H62O7/c1-27(2)11-7-12-28(3)13-8-14-29(4)15-9-16-31(25-45-26-32(42)24-41)34-19-21-38(36(34)43)35(17-10-22-39)33(30(5)23-40)18-20-37(38,6)44/h9,13,15-16,23,27,32,34-36,39,41-44H,4,7-8,10-12,14,17-22,24-26H2,1-3,5-6H3
InChIKeySZTGJQWCAPKGOY-UHFFFAOYSA-N
XLogP6.15
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 154495994
(2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162975193
(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162849801
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-1-ethoxy-11-[[(2R)-4-methoxybutan-2-yl]amino]-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
CID 163099780
2-[3-[11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
CID 163038982
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-(2-hydroxyethoxy)-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
CID 163038983
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E)-11-(ethylamino)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
CID 162930868
(2Z)-2-[(3S,4R,5R,6S,10S)-3-[(2E,4E,9E,11R)-11-(ethylamino)-1,11-dihydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-[2-(methylamino)ethyl]spiro[4.5]decan-7-ylidene]propanal
CID 162837851
1-[3-(diaminomethyl)phenyl]-3-[4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylidene-13-phenyltrideca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]butan-2-one
CID 162828382
(2E)-2-[(2R,3R,4R)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7Z,10R)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
CID 98543667
1-cyclohexyl-1-[4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one
CID 162836820
(1E)-1-cyclohexyl-1-[(3R,4R,5R,6R,10R)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]-3-(4-hydroxyphenyl)propan-2-one
CID 162836823

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The IUPAC name of 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal (CID 162915352) is 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal.
What is the SMILES notation for 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The canonical SMILES for 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal is C=C(C=CC=C(COCC(O)CO)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(C)O)C1O)CCC=C(C)CCCC(C)C.
What is the InChIKey of 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
The InChIKey is SZTGJQWCAPKGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O7/c1-27(2)11-7-12-28(3)13-8-14-29(4)15-9-16-31(25-45-26-32(42)24-41)34-19-21-38(36(34)43)35(17-10-22-39)33(30(5)23-40)18-20-37(38,6)44/h9,13,15-16,23,27,32,34-36,39,41-44H,4,7-8,10-12,14,17-22,24-26H2,1-3,5-6H3.
What are the key properties of 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal?
2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal has a molecular weight of 630.91 g/mol, XLogP of 6.15, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal is sourced from PubChem (CID 162915352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).