(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol

C26H42O4 — CID 163510138

IUPAC(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
SMILESCC1=C(/C=C\C2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)OCCC(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h7-9,18,21-24,27-29H,6,10-16H2,1-5H3/b9-8-/t18-,21+,22+,23?,24-,26+/m0/s1
InChIKeyDBZXLJZLFOYDIL-NXOSETGOSA-N
MW418.62 g/mol
LogP4.69
Rot. Bonds7

About (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol

(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol (PubChem CID 163510138) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
PubChem CID163510138
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
SMILESCC1=C(/C=C\C2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)OCCC(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h7-9,18,21-24,27-29H,6,10-16H2,1-5H3/b9-8-/t18-,21+,22+,23?,24-,26+/m0/s1
InChIKeyDBZXLJZLFOYDIL-NXOSETGOSA-N
XLogP4.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 74992440
(1R,2S,3R)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 45484891
(1R,2R,3R)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
CID 91475875
(1S,3S)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]cyclohex-4-ene-1,3-diol
CID 10668846
(1S)-3-[2-[(1S,3aR,7aS)-1-(1-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 123336594
trans-(1R,3S,5E)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 12019456
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6398761
(1R)-3-[(E)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 20838734
(1S)-3-[(E)-2-[(7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-methylcyclohex-2-en-1-ol;propane-1,3-diol
CID 143086971
trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
CID 122493181
trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 142882365
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91583842

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol (CID 163510138) is (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol is CC1=C(/C=C\C2=CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)OCCC(C)(C)O)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol?
The InChIKey is DBZXLJZLFOYDIL-NXOSETGOSA-N. The full InChI is InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h7-9,18,21-24,27-29H,6,10-16H2,1-5H3/b9-8-/t18-,21+,22+,23?,24-,26+/m0/s1.
What are the key properties of (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol?
(1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol has a molecular weight of 418.62 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5-[(Z)-2-[(1S,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 163510138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).