(4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione

C19H16F2O3 — CID 134879809

IUPAC(4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione
SMILESCOc1ccc2c(c1)CC[C@@H]1C2=CC[C@@H]2C(=O)C(F)=C(F)C(=O)[C@@H]21
InChIInChI=1S/C19H16F2O3/c1-24-10-3-5-11-9(8-10)2-4-13-12(11)6-7-14-15(13)19(23)17(21)16(20)18(14)22/h3,5-6,8,13-15H,2,4,7H2,1H3/t13-,14+,15-/m1/s1
InChIKeyLTTMWOYHCBVZME-QLFBSQMISA-N
MW330.33 g/mol
LogP3.58
Rot. Bonds1

About (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione

(4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione (PubChem CID 134879809) has the molecular formula C19H16F2O3 and a molecular weight of 330.33 g/mol. Its IUPAC name is (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione.

Molecular Properties

Compound Name(4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione
PubChem CID134879809
Molecular FormulaC19H16F2O3
Molecular Weight330.33 g/mol
Exact Mass330.11
IUPAC Name(4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione
SMILESCOc1ccc2c(c1)CC[C@@H]1C2=CC[C@@H]2C(=O)C(F)=C(F)C(=O)[C@@H]21
InChIInChI=1S/C19H16F2O3/c1-24-10-3-5-11-9(8-10)2-4-13-12(11)6-7-14-15(13)19(23)17(21)16(20)18(14)22/h3,5-6,8,13-15H,2,4,7H2,1H3/t13-,14+,15-/m1/s1
InChIKeyLTTMWOYHCBVZME-QLFBSQMISA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione?
The IUPAC name of (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione (CID 134879809) is (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione.
What is the SMILES notation for (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione?
The canonical SMILES for (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione is COc1ccc2c(c1)CC[C@@H]1C2=CC[C@@H]2C(=O)C(F)=C(F)C(=O)[C@@H]21.
What is the InChIKey of (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione?
The InChIKey is LTTMWOYHCBVZME-QLFBSQMISA-N. The full InChI is InChI=1S/C19H16F2O3/c1-24-10-3-5-11-9(8-10)2-4-13-12(11)6-7-14-15(13)19(23)17(21)16(20)18(14)22/h3,5-6,8,13-15H,2,4,7H2,1H3/t13-,14+,15-/m1/s1.
What are the key properties of (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione?
(4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione has a molecular weight of 330.33 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione is sourced from PubChem (CID 134879809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).