(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene

C21H29FO — CID 70642389

IUPAC(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc(F)c2c(c1)OC(C)(C)C1CCC(C)=C[C@@H]21
InChIInChI=1S/C21H29FO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17H,5-10H2,1-4H3/t16-,17?/m1/s1
InChIKeyBUWBMIVTNITVBT-TZHYSIJRSA-N
MW316.46 g/mol
LogP6.17
Rot. Bonds4

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

(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene (PubChem CID 70642389) has the molecular formula C21H29FO and a molecular weight of 316.46 g/mol. Its IUPAC name is (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
PubChem CID70642389
Molecular FormulaC21H29FO
Molecular Weight316.46 g/mol
Exact Mass316.22
IUPAC Name(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc(F)c2c(c1)OC(C)(C)C1CCC(C)=C[C@@H]21
InChIInChI=1S/C21H29FO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17H,5-10H2,1-4H3/t16-,17?/m1/s1
InChIKeyBUWBMIVTNITVBT-TZHYSIJRSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene (CID 70642389) is (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene is CCCCCc1cc(F)c2c(c1)OC(C)(C)C1CCC(C)=C[C@@H]21.
What is the InChIKey of (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The InChIKey is BUWBMIVTNITVBT-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H29FO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17H,5-10H2,1-4H3/t16-,17?/m1/s1.
What are the key properties of (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
(10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene has a molecular weight of 316.46 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-1-fluoro-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 70642389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).