(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C24H34O2 — CID 176911731

IUPAC(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESC=CCc1c(CCCCC)cc2c(c1O)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C24H34O2/c1-6-8-9-11-17-15-21-22(23(25)18(17)10-7-2)19-14-16(3)12-13-20(19)24(4,5)26-21/h7,12,15,19-20,25H,2,6,8-11,13-14H2,1,3-5H3/t19-,20-/m1/s1
InChIKeyCFETYQLRAHKLPE-WOJBJXKFSA-N
MW354.53 g/mol
LogP6.46
Rot. Bonds6

About (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 176911731) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID176911731
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESC=CCc1c(CCCCC)cc2c(c1O)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C24H34O2/c1-6-8-9-11-17-15-21-22(23(25)18(17)10-7-2)19-14-16(3)12-13-20(19)24(4,5)26-21/h7,12,15,19-20,25H,2,6,8-11,13-14H2,1,3-5H3/t19-,20-/m1/s1
InChIKeyCFETYQLRAHKLPE-WOJBJXKFSA-N
XLogP6.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.46
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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Related Compounds

(6aR,10aR)-2-ethyl-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 101105251
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 176911728
1,2,6,6,9-pentamethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
CID 168909021
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-4-carboxylic acid
CID 71358735
3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10042068
(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
(6aS,10aR)-3-(2-hexyl-1,3-dioxolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163908270
4-methylbenzenesulfonic acid;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24837520
3-(dimethylamino)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 609439
4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine
CID 15114758
(6aR,10aR)-3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 159126080
(10aR)-3-tert-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143174069

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 176911731) is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is C=CCc1c(CCCCC)cc2c(c1O)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2.
What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is CFETYQLRAHKLPE-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H34O2/c1-6-8-9-11-17-15-21-22(23(25)18(17)10-7-2)19-14-16(3)12-13-20(19)24(4,5)26-21/h7,12,15,19-20,25H,2,6,8-11,13-14H2,1,3-5H3/t19-,20-/m1/s1.
What are the key properties of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 354.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-2-prop-2-enyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 176911731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).