(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol

C19H26O3 — CID 162657405

IUPAC(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
SMILESCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@@H]21
InChIInChI=1S/C19H26O3/c1-5-6-12-8-16(21)18-13-7-11(2)15(20)10-14(13)19(3,4)22-17(18)9-12/h7-9,13-15,20-21H,5-6,10H2,1-4H3/t13-,14-,15+/m1/s1
InChIKeyJXXVDKGGZIPBOC-KFWWJZLASA-N
MW302.41 g/mol
LogP3.93
Rot. Bonds2

About (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol

(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol (PubChem CID 162657405) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol.

Molecular Properties

Compound Name(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
PubChem CID162657405
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
SMILESCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@@H]21
InChIInChI=1S/C19H26O3/c1-5-6-12-8-16(21)18-13-7-11(2)15(20)10-14(13)19(3,4)22-17(18)9-12/h7-9,13-15,20-21H,5-6,10H2,1-4H3/t13-,14-,15+/m1/s1
InChIKeyJXXVDKGGZIPBOC-KFWWJZLASA-N
XLogP3.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-6,6,8,9-tetramethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 164591595
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-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 167537854
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR,10aR)-6,6-dimethyl-9-methylidene-3-propyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol
CID 15114763
(6aR,10S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,10-diol
CID 102506268
(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 90382188
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
CID 628748

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol?
The IUPAC name of (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol (CID 162657405) is (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol.
What is the SMILES notation for (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol?
The canonical SMILES for (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol is CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@@H]21.
What is the InChIKey of (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol?
The InChIKey is JXXVDKGGZIPBOC-KFWWJZLASA-N. The full InChI is InChI=1S/C19H26O3/c1-5-6-12-8-16(21)18-13-7-11(2)15(20)10-14(13)19(3,4)22-17(18)9-12/h7-9,13-15,20-21H,5-6,10H2,1-4H3/t13-,14-,15+/m1/s1.
What are the key properties of (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol?
(6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol has a molecular weight of 302.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol is sourced from PubChem (CID 162657405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).