(1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol

C20H32O2 — CID 118736652

IUPAC(1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
SMILESC=C(C[C@@H](O)C=C(C)C)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-11(2)8-14(21)9-13(4)15-10-17(22)20(5)16-7-6-12(3)18(16)19(15)20/h8,12,14-19,21-22H,4,6-7,9-10H2,1-3,5H3/t12-,14+,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyAPELMYBILSZXIR-GYVXRYSJSA-N
MW304.47 g/mol
LogP3.94
Rot. Bonds4

About (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol

(1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol (PubChem CID 118736652) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
PubChem CID118736652
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
SMILESC=C(C[C@@H](O)C=C(C)C)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-11(2)8-14(21)9-13(4)15-10-17(22)20(5)16-7-6-12(3)18(16)19(15)20/h8,12,14-19,21-22H,4,6-7,9-10H2,1-3,5H3/t12-,14+,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyAPELMYBILSZXIR-GYVXRYSJSA-N
XLogP3.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol with MolForge

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Related Compounds

(3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol
CID 22832652
[(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyl-3-tricyclo[5.3.0.02,6]decanyl] acetate
CID 118736649
[2-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-6-methylhepta-1,5-dien-4-yl] acetate
CID 118736653
(1S,2R,3R,5R,6R,7R,8R)-5-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
CID 118736654
(1R,3aR,5E,9S,10E,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol
CID 162651540
(1R,3aR,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-1-propan-2-yl-3,4,7,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-1,9-diol
CID 162654860
(1R,3aR,5E,9S,10Z,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulene-1,9-diol
CID 162660576
(1R,3aR,5E,9E,11R,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
CID 23428015
(1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.3.0.02,6]decan-1-ol
CID 23428085
(1S,2R,3R,5R,6R,7R,8R)-5-[(5R)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
CID 162897064
(3E)-5-hydroxy-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]hepta-3,6-dien-2-one
CID 118736641
(1R,3aR,5E,8R,9E,12aR)-3a,4,6,10-tetramethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,8-diol
CID 145967614

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
The IUPAC name of (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol (CID 118736652) is (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol.
What is the SMILES notation for (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
The canonical SMILES for (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol is C=C(C[C@@H](O)C=C(C)C)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12.
What is the InChIKey of (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
The InChIKey is APELMYBILSZXIR-GYVXRYSJSA-N. The full InChI is InChI=1S/C20H32O2/c1-11(2)8-14(21)9-13(4)15-10-17(22)20(5)16-7-6-12(3)18(16)19(15)20/h8,12,14-19,21-22H,4,6-7,9-10H2,1-3,5H3/t12-,14+,15+,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol?
(1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol has a molecular weight of 304.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6R,7R,8R)-5-[(4R)-4-hydroxy-6-methylhepta-1,5-dien-2-yl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol is sourced from PubChem (CID 118736652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).