(6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol

C27H38O3 — CID 118711032

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
SMILESC[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3ccc(CO)c(CO)c3)CCC[C@]12C
InChIInChI=1S/C27H38O3/c1-19(7-5-13-26(2,3)30)24-11-12-25-21(8-6-14-27(24,25)4)15-20-9-10-22(17-28)23(16-20)18-29/h9-10,15-16,19,24-25,28-30H,6-8,11-12,14,17-18H2,1-4H3/b21-15+/t19-,24-,25+,27-/m1/s1
InChIKeyNGKKLIJUBZVOLP-NAVXPBGMSA-N
MW410.60 g/mol
LogP5.07
Rot. Bonds5

About (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol (PubChem CID 118711032) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
PubChem CID118711032
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
SMILESC[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3ccc(CO)c(CO)c3)CCC[C@]12C
InChIInChI=1S/C27H38O3/c1-19(7-5-13-26(2,3)30)24-11-12-25-21(8-6-14-27(24,25)4)15-20-9-10-22(17-28)23(16-20)18-29/h9-10,15-16,19,24-25,28-30H,6-8,11-12,14,17-18H2,1-4H3/b21-15+/t19-,24-,25+,27-/m1/s1
InChIKeyNGKKLIJUBZVOLP-NAVXPBGMSA-N
XLogP5.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol (CID 118711032) is (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol is C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2/C(=C/c3ccc(CO)c(CO)c3)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
The InChIKey is NGKKLIJUBZVOLP-NAVXPBGMSA-N. The full InChI is InChI=1S/C27H38O3/c1-19(7-5-13-26(2,3)30)24-11-12-25-21(8-6-14-27(24,25)4)15-20-9-10-22(17-28)23(16-20)18-29/h9-10,15-16,19,24-25,28-30H,6-8,11-12,14,17-18H2,1-4H3/b21-15+/t19-,24-,25+,27-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol has a molecular weight of 410.60 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[[3,4-bis(hydroxymethyl)phenyl]methylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol is sourced from PubChem (CID 118711032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).