(1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one

C32H44O2 — CID 11305726

IUPAC(1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one
SMILESC/C1=C\CC/C(C)=C/[C@@H]2OC(=O)[C@@]3(C[C@]4(C)C[C@H]3C3=C4C=CCC[C@@H]3C)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C32H44O2/c1-21-10-8-12-22(2)16-17-25-28(18-23(3)13-9-11-21)34-30(33)32(25)20-31(5)19-27(32)29-24(4)14-6-7-15-26(29)31/h7,11-12,15,18,24-25,27-28H,6,8-10,13-14,16-17,19-20H2,1-5H3/b21-11+,22-12+,23-18+/t24-,25-,27-,28-,31-,32-/m0/s1
InChIKeyKPWCVKYYCMRAQY-ZYYHUZPKSA-N
MW460.70 g/mol
LogP8.42
Rot. Bonds

About (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one

(1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one (PubChem CID 11305726) has the molecular formula C32H44O2 and a molecular weight of 460.70 g/mol. Its IUPAC name is (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one.

Molecular Properties

Compound Name(1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one
PubChem CID11305726
Molecular FormulaC32H44O2
Molecular Weight460.70 g/mol
Exact Mass460.33
IUPAC Name(1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one
SMILESC/C1=C\CC/C(C)=C/[C@@H]2OC(=O)[C@@]3(C[C@]4(C)C[C@H]3C3=C4C=CCC[C@@H]3C)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C32H44O2/c1-21-10-8-12-22(2)16-17-25-28(18-23(3)13-9-11-21)34-30(33)32(25)20-31(5)19-27(32)29-24(4)14-6-7-15-26(29)31/h7,11-12,15,18,24-25,27-28H,6,8-10,13-14,16-17,19-20H2,1-5H3/b21-11+,22-12+,23-18+/t24-,25-,27-,28-,31-,32-/m0/s1
InChIKeyKPWCVKYYCMRAQY-ZYYHUZPKSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one?
The IUPAC name of (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one (CID 11305726) is (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one.
What is the SMILES notation for (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one?
The canonical SMILES for (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one is C/C1=C\CC/C(C)=C/[C@@H]2OC(=O)[C@@]3(C[C@]4(C)C[C@H]3C3=C4C=CCC[C@@H]3C)[C@H]2CC/C(C)=C/CC1.
What is the InChIKey of (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one?
The InChIKey is KPWCVKYYCMRAQY-ZYYHUZPKSA-N. The full InChI is InChI=1S/C32H44O2/c1-21-10-8-12-22(2)16-17-25-28(18-23(3)13-9-11-21)34-30(33)32(25)20-31(5)19-27(32)29-24(4)14-6-7-15-26(29)31/h7,11-12,15,18,24-25,27-28H,6,8-10,13-14,16-17,19-20H2,1-5H3/b21-11+,22-12+,23-18+/t24-,25-,27-,28-,31-,32-/m0/s1.
What are the key properties of (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one?
(1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one has a molecular weight of 460.70 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one is sourced from PubChem (CID 11305726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).