(6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C25H29FO2 — CID 44593431

IUPAC(6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(F)c3)cc1OC2(C)C
InChIInChI=1S/C25H29FO2/c1-15-9-10-20-19(11-15)23-21(27)13-17(14-22(23)28-25(20,4)5)24(2,3)16-7-6-8-18(26)12-16/h6-9,12-14,19-20,27H,10-11H2,1-5H3/t19-,20-/m1/s1
InChIKeyIKKCHJJZMJZQEO-WOJBJXKFSA-N
MW380.50 g/mol
LogP6.47
Rot. Bonds2

About (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 44593431) has the molecular formula C25H29FO2 and a molecular weight of 380.50 g/mol. Its IUPAC name is (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID44593431
Molecular FormulaC25H29FO2
Molecular Weight380.50 g/mol
Exact Mass380.22
IUPAC Name(6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(F)c3)cc1OC2(C)C
InChIInChI=1S/C25H29FO2/c1-15-9-10-20-19(11-15)23-21(27)13-17(14-22(23)28-25(20,4)5)24(2,3)16-7-6-8-18(26)12-16/h6-9,12-14,19-20,27H,10-11H2,1-5H3/t19-,20-/m1/s1
InChIKeyIKKCHJJZMJZQEO-WOJBJXKFSA-N
XLogP6.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 44593431) is (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(F)c3)cc1OC2(C)C.
What is the InChIKey of (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is IKKCHJJZMJZQEO-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H29FO2/c1-15-9-10-20-19(11-15)23-21(27)13-17(14-22(23)28-25(20,4)5)24(2,3)16-7-6-8-18(26)12-16/h6-9,12-14,19-20,27H,10-11H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 380.50 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-3-[2-(3-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 44593431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).