(1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]

C23H35FO2 — CID 54596714

IUPAC(1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]
SMILESC[C@@H]1CCC2C3CC=C4CC5(CC[C@]4(C)C3CC[C@]2(C)[C@H]1F)OCCO5
InChIInChI=1S/C23H35FO2/c1-15-4-7-18-17-6-5-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,3)20(15)24/h5,15,17-20H,4,6-14H2,1-3H3/t15-,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyBPKDOUXIMRGMTN-HNWWLQPFSA-N
MW362.53 g/mol
LogP5.67
Rot. Bonds

About (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]

(1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene] (PubChem CID 54596714) has the molecular formula C23H35FO2 and a molecular weight of 362.53 g/mol. Its IUPAC name is (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene].

Molecular Properties

Compound Name(1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]
PubChem CID54596714
Molecular FormulaC23H35FO2
Molecular Weight362.53 g/mol
Exact Mass362.26
IUPAC Name(1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]
SMILESC[C@@H]1CCC2C3CC=C4CC5(CC[C@]4(C)C3CC[C@]2(C)[C@H]1F)OCCO5
InChIInChI=1S/C23H35FO2/c1-15-4-7-18-17-6-5-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,3)20(15)24/h5,15,17-20H,4,6-14H2,1-3H3/t15-,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyBPKDOUXIMRGMTN-HNWWLQPFSA-N
XLogP5.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]?
The IUPAC name of (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene] (CID 54596714) is (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene].
What is the SMILES notation for (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]?
The canonical SMILES for (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene] is C[C@@H]1CCC2C3CC=C4CC5(CC[C@]4(C)C3CC[C@]2(C)[C@H]1F)OCCO5.
What is the InChIKey of (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]?
The InChIKey is BPKDOUXIMRGMTN-HNWWLQPFSA-N. The full InChI is InChI=1S/C23H35FO2/c1-15-4-7-18-17-6-5-16-14-23(25-12-13-26-23)11-10-21(16,2)19(17)8-9-22(18,3)20(15)24/h5,15,17-20H,4,6-14H2,1-3H3/t15-,17?,18?,19?,20+,21+,22+/m1/s1.
What are the key properties of (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene]?
(1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene] has a molecular weight of 362.53 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,10'aR,12'aS)-1'-fluoro-2',10'a,12'a-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,4a,4b,5,7,9,10,10b,11,12-dodecahydro-1H-chrysene] is sourced from PubChem (CID 54596714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).