1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone

C22H34O3 — CID 143680979

IUPAC1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone
SMILESCC(=O)[C@]12CCCC=C1C1C(CC2)C(C)(C)C2(CC[C@H]1C)OCCO2
InChIInChI=1S/C22H34O3/c1-15-8-12-22(24-13-14-25-22)20(3,4)17-9-11-21(16(2)23)10-6-5-7-18(21)19(15)17/h7,15,17,19H,5-6,8-14H2,1-4H3/t15-,17?,19?,21-/m1/s1
InChIKeyRBYHDHSRNBQQAI-VBUZLMFOSA-N
MW346.51 g/mol
LogP4.90
Rot. Bonds1

About 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone

1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone (PubChem CID 143680979) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone.

Molecular Properties

Compound Name1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone
PubChem CID143680979
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone
SMILESCC(=O)[C@]12CCCC=C1C1C(CC2)C(C)(C)C2(CC[C@H]1C)OCCO2
InChIInChI=1S/C22H34O3/c1-15-8-12-22(24-13-14-25-22)20(3,4)17-9-11-21(16(2)23)10-6-5-7-18(21)19(15)17/h7,15,17,19H,5-6,8-14H2,1-4H3/t15-,17?,19?,21-/m1/s1
InChIKeyRBYHDHSRNBQQAI-VBUZLMFOSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone with MolForge

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Related Compounds

10,13-Dimethyl-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one
CID 567207
3,3-Ethylenedioxyandrost-5-en-17-one
CID 10758834
(13S)-13-Ethyl-11-methylene-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one
CID 169440323
(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one
CID 11809307
Spiro[androst-5-en-3,2'-(1,3)-dioxolane]-17-one
CID 19578985
Cyclic 17-(1,2-Ethanediyl Acetal) Androst-5-ene-3,17-dione
CID 68087171
(4'aS,8'aS)-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-4a,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 14315381
1-[(4'aS,8'aS,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethanone
CID 16203077
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
(4aS,5R,7R,8S,8aR)-8-(1,3-Dioxolan-2-yl)-\ 7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-one
CID 90956463
(1R,4aS,8aS)-1-((1,3-dioxolan-2-yl)methyl)-5,5,8a-trimethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one
CID 127054619
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874

Frequently Asked Questions

What is the IUPAC name of 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone?
The IUPAC name of 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone (CID 143680979) is 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone.
What is the SMILES notation for 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone?
The canonical SMILES for 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone is CC(=O)[C@]12CCCC=C1C1C(CC2)C(C)(C)C2(CC[C@H]1C)OCCO2.
What is the InChIKey of 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone?
The InChIKey is RBYHDHSRNBQQAI-VBUZLMFOSA-N. The full InChI is InChI=1S/C22H34O3/c1-15-8-12-22(24-13-14-25-22)20(3,4)17-9-11-21(16(2)23)10-6-5-7-18(21)19(15)17/h7,15,17,19H,5-6,8-14H2,1-4H3/t15-,17?,19?,21-/m1/s1.
What are the key properties of 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone?
1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone has a molecular weight of 346.51 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4'aS,11'R)-7',7',11'-trimethylspiro[1,3-dioxolane-2,8'-2,3,4,5,6,6a,9,10,11,11a-decahydrocyclohepta[a]naphthalene]-4'a-yl]ethanone is sourced from PubChem (CID 143680979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).