(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol

C21H30O3 — CID 102506268

IUPAC(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]21
InChIInChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20-/m1/s1
InChIKeyKQQMZTULVOWZJR-XFQXTVEOSA-N
MW330.47 g/mol
LogP4.71
Rot. Bonds4

About (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol

(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol (PubChem CID 102506268) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol.

Molecular Properties

Compound Name(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
PubChem CID102506268
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]21
InChIInChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20-/m1/s1
InChIKeyKQQMZTULVOWZJR-XFQXTVEOSA-N
XLogP4.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-nonyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10340138
(6aR,10aR)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139
4-methylbenzenesulfonic acid;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24837520
(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 162657405
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569
(6aR,10aR)-10,10a-dideuterio-6,6-dimethyl-3-pentyl-9-(trideuteriomethyl)-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 46843661
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol?
The IUPAC name of (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol (CID 102506268) is (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol.
What is the SMILES notation for (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol?
The canonical SMILES for (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]21.
What is the InChIKey of (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol?
The InChIKey is KQQMZTULVOWZJR-XFQXTVEOSA-N. The full InChI is InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20-/m1/s1.
What are the key properties of (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol?
(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol has a molecular weight of 330.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol is sourced from PubChem (CID 102506268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).