(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene

C21H23FO3 — CID 11899610

IUPAC(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1O[C@H]2c1cccc(F)c1
InChIInChI=1S/C21H23FO3/c1-23-19-11-16-15-8-3-4-9-18(15)25-21(17(16)12-20(19)24-2)13-6-5-7-14(22)10-13/h5-7,10-12,15,18,21H,3-4,8-9H2,1-2H3/t15-,18-,21+/m1/s1
InChIKeyXEZFXTLWFUBFTN-FPDPHYFHSA-N
MW342.41 g/mol
LogP4.99
Rot. Bonds3

About (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene

(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene (PubChem CID 11899610) has the molecular formula C21H23FO3 and a molecular weight of 342.41 g/mol. Its IUPAC name is (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene.

Molecular Properties

Compound Name(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
PubChem CID11899610
Molecular FormulaC21H23FO3
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
SMILESCOc1cc2c(cc1OC)[C@H]1CCCC[C@H]1O[C@H]2c1cccc(F)c1
InChIInChI=1S/C21H23FO3/c1-23-19-11-16-15-8-3-4-9-18(15)25-21(17(16)12-20(19)24-2)13-6-5-7-14(22)10-13/h5-7,10-12,15,18,21H,3-4,8-9H2,1-2H3/t15-,18-,21+/m1/s1
InChIKeyXEZFXTLWFUBFTN-FPDPHYFHSA-N
XLogP4.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,6S,10bS)-8,9-dimethoxy-6-(3,4,5-trimethoxyphenyl)-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11943663
6-dibenzofuran-2-yl-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 5305593
(4aR,6R,10bR)-6-(2,5-dimethoxyphenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 7357039
methyl 4-[(4aS,6S,10bS)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]benzoate
CID 7359699
3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
CID 40823514
N-[3-[(4aR,6R,10bR)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 100808931
N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 124768547
(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
CID 7357398
(4aS,10bS)-1-(cyclopropylmethyl)-8,9-dimethoxy-6-phenyl-2,3,4,4a,6,10b-hexahydroisochromeno[4,3-b]pyridine;hydrobromide
CID 70624713
cis-(1S,2S)-2-(3-fluorophenyl)cyclopentan-1-ol
CID 26594926
cis-(1R,2R)-2-(3-fluorophenyl)cyclopentan-1-ol
CID 26594918
1-(3-fluorophenyl)-4-methoxy-2,3-dihydro-1H-isoindole
CID 84737135

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene?
The IUPAC name of (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene (CID 11899610) is (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene.
What is the SMILES notation for (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene?
The canonical SMILES for (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene is COc1cc2c(cc1OC)[C@H]1CCCC[C@H]1O[C@H]2c1cccc(F)c1.
What is the InChIKey of (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene?
The InChIKey is XEZFXTLWFUBFTN-FPDPHYFHSA-N. The full InChI is InChI=1S/C21H23FO3/c1-23-19-11-16-15-8-3-4-9-18(15)25-21(17(16)12-20(19)24-2)13-6-5-7-14(22)10-13/h5-7,10-12,15,18,21H,3-4,8-9H2,1-2H3/t15-,18-,21+/m1/s1.
What are the key properties of (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene?
(4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene has a molecular weight of 342.41 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,10bR)-6-(3-fluorophenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene is sourced from PubChem (CID 11899610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).