8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol

C22H38O8 — CID 44715535

IUPAC8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
SMILESCOC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O
InChIInChI=1S/C22H38O8/c1-12-6-7-20(3)14(10-13(23)15(24)22(20)11-29-22)19(12,2)8-9-21(26)16(25)17(27-4)30-18(21)28-5/h12-18,23-26H,6-11H2,1-5H3
InChIKeyRLYPFWBODVDUHT-UHFFFAOYSA-N
MW430.54 g/mol
LogP0.79
Rot. Bonds5

About 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol

8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol (PubChem CID 44715535) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol.

Molecular Properties

Compound Name8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
PubChem CID44715535
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
SMILESCOC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O
InChIInChI=1S/C22H38O8/c1-12-6-7-20(3)14(10-13(23)15(24)22(20)11-29-22)19(12,2)8-9-21(26)16(25)17(27-4)30-18(21)28-5/h12-18,23-26H,6-11H2,1-5H3
InChIKeyRLYPFWBODVDUHT-UHFFFAOYSA-N
XLogP0.79
TPSA121.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol with MolForge

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Related Compounds

Dictamnoside D
CID 20055915
(1'R,2'R,4'aS,5S,5'R,6'S,8'aS)-Decahydro-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8'a-trimethylspiro(furan-2(3H),1'(2'H)-naphthalene)-5,5'-dimethanol
CID 7061097
Negundoin E
CID 46229721
9,13-Epoxy-3,15,16,18-labdanetetrol
CID 12304971
Lagochilline
CID 3482911
Dictamnoside A
CID 44560015
2-[(2'S,3R,4S,4aS,5S,6R,7R,8R,8aS)-3,6-diacetyloxy-4-(acetyloxymethyl)-5-hydroxy-2',4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 122187006
[(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,5R,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 44566824
Hativene A
CID 10721736
Hativene B
CID 10793121
CryptoMeridiol 11-rhaMnoside
CID 11731806
Dendocarbin N
CID 21592441

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol?
The IUPAC name of 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol (CID 44715535) is 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol.
What is the SMILES notation for 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol?
The canonical SMILES for 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol is COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O.
What is the InChIKey of 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol?
The InChIKey is RLYPFWBODVDUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8/c1-12-6-7-20(3)14(10-13(23)15(24)22(20)11-29-22)19(12,2)8-9-21(26)16(25)17(27-4)30-18(21)28-5/h12-18,23-26H,6-11H2,1-5H3.
What are the key properties of 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol?
8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol has a molecular weight of 430.54 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol is sourced from PubChem (CID 44715535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).