[5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate

C26H42O7 — CID 73197790

IUPAC[5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)CCC1(C(C)=O)C(OC(C)=O)CC2C(C)(C)C(OC(C)=O)CCC21C
InChIInChI=1S/C26H42O7/c1-16(11-14-31-18(3)28)9-13-26(17(2)27)23(33-20(5)30)15-21-24(6,7)22(32-19(4)29)10-12-25(21,26)8/h16,21-23H,9-15H2,1-8H3
InChIKeyLPOZLPZWCPNMFZ-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.64
Rot. Bonds9

About [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate

[5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate (PubChem CID 73197790) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate.

Molecular Properties

Compound Name[5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate
PubChem CID73197790
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name[5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)CCC1(C(C)=O)C(OC(C)=O)CC2C(C)(C)C(OC(C)=O)CCC21C
InChIInChI=1S/C26H42O7/c1-16(11-14-31-18(3)28)9-13-26(17(2)27)23(33-20(5)30)15-21-24(6,7)22(32-19(4)29)10-12-25(21,26)8/h16,21-23H,9-15H2,1-8H3
InChIKeyLPOZLPZWCPNMFZ-UHFFFAOYSA-N
XLogP4.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
[(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 74767907
(2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 90996438
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101239055
[(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11944896
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 89232810
[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
CID 14470430

Frequently Asked Questions

What is the IUPAC name of [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate?
The IUPAC name of [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate (CID 73197790) is [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate.
What is the SMILES notation for [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate?
The canonical SMILES for [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate is CC(=O)OCCC(C)CCC1(C(C)=O)C(OC(C)=O)CC2C(C)(C)C(OC(C)=O)CCC21C.
What is the InChIKey of [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate?
The InChIKey is LPOZLPZWCPNMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O7/c1-16(11-14-31-18(3)28)9-13-26(17(2)27)23(33-20(5)30)15-21-24(6,7)22(32-19(4)29)10-12-25(21,26)8/h16,21-23H,9-15H2,1-8H3.
What are the key properties of [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate?
[5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate has a molecular weight of 466.62 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-acetyl-2,5-diacetyloxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)-3-methylpentyl] acetate is sourced from PubChem (CID 73197790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).