(1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol

C30H42O5S — CID 10896551

About (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol

(1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol (PubChem CID 10896551) has the molecular formula C30H42O5S and a molecular weight of 514.73 g/mol. Its IUPAC name is (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol.

Molecular Properties

• Compound Name: (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol
• PubChem CID: 10896551
• Molecular Formula: C30H42O5S
• Molecular Weight: 514.73 g/mol
• Exact Mass: 514.28
• IUPAC Name: (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol
• SMILES: C/C1=C\C[C@@]2(C)[C@H](C/C=C(\C)C(O)C(S(=O)(=O)c3ccccc3)C/C(C)=C/CC1)CCC21OCCO1
• InChI: InChI=1S/C30H42O5S/c1-22-9-8-10-23(2)21-27(36(32,33)26-11-6-5-7-12-26)28(31)24(3)13-14-25-16-18-30(34-19-20-35-30)29(25,4)17-15-22/h5-7,10-13,15,25,27-28,31H,8-9,14,16-21H2,1-4H3/b22-15+,23-10+,24-13+/t25-,27?,28?,29+/m1/s1
• InChIKey: GDJDMLMERCQCRZ-VFQXAARTSA-N
• XLogP: 6.15
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol?

The IUPAC name of (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol (CID 10896551) is (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol.

What is the SMILES notation for (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol?

The canonical SMILES for (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol is C/C1=C\C[C@@]2(C)[C@H](C/C=C(\C)C(O)C(S(=O)(=O)c3ccccc3)C/C(C)=C/CC1)CCC21OCCO1.

What is the InChIKey of (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol?

The InChIKey is GDJDMLMERCQCRZ-VFQXAARTSA-N. The full InChI is InChI=1S/C30H42O5S/c1-22-9-8-10-23(2)21-27(36(32,33)26-11-6-5-7-12-26)28(31)24(3)13-14-25-16-18-30(34-19-20-35-30)29(25,4)17-15-22/h5-7,10-13,15,25,27-28,31H,8-9,14,16-21H2,1-4H3/b22-15+,23-10+,24-13+/t25-,27?,28?,29+/m1/s1.

What are the key properties of (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol?

(1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol has a molecular weight of 514.73 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,3'E,8'E,12'E,15'S)-6'-(benzenesulfonyl)-4',8',12',15'-tetramethylspiro[1,3-dioxolane-2,16'-bicyclo[13.3.0]octadeca-3,8,12-triene]-5'-ol is sourced from PubChem (CID 10896551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).