(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol

C20H28O2 — CID 134848646

IUPAC(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@@H](C)[C@@H]1CC=C(C)C[C@@H]21
InChIInChI=1S/C20H28O2/c1-4-5-6-7-15-11-18(21)20-17-10-13(2)8-9-16(17)14(3)22-19(20)12-15/h8,11-12,14,16-17,21H,4-7,9-10H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyDYGODEDBSNAVON-BHYGNILZSA-N
MW300.44 g/mol
LogP5.35
Rot. Bonds4

About (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol

(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol (PubChem CID 134848646) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
PubChem CID134848646
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)O[C@@H](C)[C@@H]1CC=C(C)C[C@@H]21
InChIInChI=1S/C20H28O2/c1-4-5-6-7-15-11-18(21)20-17-10-13(2)8-9-16(17)14(3)22-19(20)12-15/h8,11-12,14,16-17,21H,4-7,9-10H2,1-3H3/t14-,16-,17+/m0/s1
InChIKeyDYGODEDBSNAVON-BHYGNILZSA-N
XLogP5.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
The IUPAC name of (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol (CID 134848646) is (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol.
What is the SMILES notation for (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
The canonical SMILES for (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1)O[C@@H](C)[C@@H]1CC=C(C)C[C@@H]21.
What is the InChIKey of (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
The InChIKey is DYGODEDBSNAVON-BHYGNILZSA-N. The full InChI is InChI=1S/C20H28O2/c1-4-5-6-7-15-11-18(21)20-17-10-13(2)8-9-16(17)14(3)22-19(20)12-15/h8,11-12,14,16-17,21H,4-7,9-10H2,1-3H3/t14-,16-,17+/m0/s1.
What are the key properties of (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol?
(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol has a molecular weight of 300.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol is sourced from PubChem (CID 134848646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).