(1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol

C27H42O3 — CID 6439178

IUPAC(1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol
SMILESC=C1C(C/C=C2\CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)=CC[C@@H]23)C=C(O)C[C@H]1O
InChIInChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10,12,16,18,21,24-25,28-30H,2,6-9,11,13-15,17H2,1,3-5H3/b20-10+/t18-,21?,24+,25-,27-/m1/s1
InChIKeyCZBGBNZNGSRTCH-XIJCJBARSA-N
MW414.63 g/mol
LogP6.40
Rot. Bonds7

About (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol

(1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol (PubChem CID 6439178) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol.

Molecular Properties

Compound Name(1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol
PubChem CID6439178
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol
SMILESC=C1C(C/C=C2\CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)=CC[C@@H]23)C=C(O)C[C@H]1O
InChIInChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10,12,16,18,21,24-25,28-30H,2,6-9,11,13-15,17H2,1,3-5H3/b20-10+/t18-,21?,24+,25-,27-/m1/s1
InChIKeyCZBGBNZNGSRTCH-XIJCJBARSA-N
XLogP6.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol?
The IUPAC name of (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol (CID 6439178) is (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol.
What is the SMILES notation for (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol?
The canonical SMILES for (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol is C=C1C(C/C=C2\CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)=CC[C@@H]23)C=C(O)C[C@H]1O.
What is the InChIKey of (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol?
The InChIKey is CZBGBNZNGSRTCH-XIJCJBARSA-N. The full InChI is InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10,12,16,18,21,24-25,28-30H,2,6-9,11,13-15,17H2,1,3-5H3/b20-10+/t18-,21?,24+,25-,27-/m1/s1.
What are the key properties of (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol?
(1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol has a molecular weight of 414.63 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-1,3-diol is sourced from PubChem (CID 6439178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).