(4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]

C20H31FO2 — CID 58802191

IUPAC(4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
SMILESCC1(C)[C@@H]2CC[C@@]3(CF)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C20H31FO2/c1-17(2)15-7-9-19(14-21)8-5-4-6-16(19)18(15,3)10-11-20(17)22-12-13-23-20/h6,15H,4-5,7-14H2,1-3H3/t15-,18-,19+/m0/s1
InChIKeyWYIHGNWZGYBLJQ-ZYSHUDEJSA-N
MW322.46 g/mol
LogP5.03
Rot. Bonds1

About (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]

(4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] (PubChem CID 58802191) has the molecular formula C20H31FO2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane].

Molecular Properties

Compound Name(4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
PubChem CID58802191
Molecular FormulaC20H31FO2
Molecular Weight322.46 g/mol
Exact Mass322.23
IUPAC Name(4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
SMILESCC1(C)[C@@H]2CC[C@@]3(CF)CCCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C20H31FO2/c1-17(2)15-7-9-19(14-21)8-5-4-6-16(19)18(15,3)10-11-20(17)22-12-13-23-20/h6,15H,4-5,7-14H2,1-3H3/t15-,18-,19+/m0/s1
InChIKeyWYIHGNWZGYBLJQ-ZYSHUDEJSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
The IUPAC name of (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] (CID 58802191) is (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane].
What is the SMILES notation for (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
The canonical SMILES for (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] is CC1(C)[C@@H]2CC[C@@]3(CF)CCCC=C3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
The InChIKey is WYIHGNWZGYBLJQ-ZYSHUDEJSA-N. The full InChI is InChI=1S/C20H31FO2/c1-17(2)15-7-9-19(14-21)8-5-4-6-16(19)18(15,3)10-11-20(17)22-12-13-23-20/h6,15H,4-5,7-14H2,1-3H3/t15-,18-,19+/m0/s1.
What are the key properties of (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
(4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] has a molecular weight of 322.46 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] is sourced from PubChem (CID 58802191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).