(3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one

C14H20O3 — CID 10977437

IUPAC(3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one
SMILESC[C@]12C/C=C\C(=O)CC[C@@H]1CCC21OCCO1
InChIInChI=1S/C14H20O3/c1-13-7-2-3-12(15)5-4-11(13)6-8-14(13)16-9-10-17-14/h2-3,11H,4-10H2,1H3/b3-2-/t11-,13+/m1/s1
InChIKeyDOKBYZHVPMZKTC-FIFDWTMUSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one

(3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one (PubChem CID 10977437) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one.

Molecular Properties

Compound Name(3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one
PubChem CID10977437
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one
SMILESC[C@]12C/C=C\C(=O)CC[C@@H]1CCC21OCCO1
InChIInChI=1S/C14H20O3/c1-13-7-2-3-12(15)5-4-11(13)6-8-14(13)16-9-10-17-14/h2-3,11H,4-10H2,1H3/b3-2-/t11-,13+/m1/s1
InChIKeyDOKBYZHVPMZKTC-FIFDWTMUSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one with MolForge

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Related Compounds

(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 90681904
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
(4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
CID 57135345
(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10727636
(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]
CID 10977046
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
CID 59052984
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
CID 134840802

Frequently Asked Questions

What is the IUPAC name of (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one?
The IUPAC name of (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one (CID 10977437) is (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one.
What is the SMILES notation for (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one?
The canonical SMILES for (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one is C[C@]12C/C=C\C(=O)CC[C@@H]1CCC21OCCO1.
What is the InChIKey of (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one?
The InChIKey is DOKBYZHVPMZKTC-FIFDWTMUSA-N. The full InChI is InChI=1S/C14H20O3/c1-13-7-2-3-12(15)5-4-11(13)6-8-14(13)16-9-10-17-14/h2-3,11H,4-10H2,1H3/b3-2-/t11-,13+/m1/s1.
What are the key properties of (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one?
(3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,7'Z,9'aS)-9'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,5,9-hexahydrocyclopenta[8]annulene]-6'-one is sourced from PubChem (CID 10977437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).