(1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene

C41H52O5S — CID 11828454

IUPAC(1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene
SMILESC/C1=C\[C@@H](OCOCc2ccccc2)[C@@H]2CC[C@@H](C)[C@](C)(C(S(=O)(=O)c3ccccc3)C/C(C)=C/CC1)[C@H]2COCc1ccccc1
InChIInChI=1S/C41H52O5S/c1-31-15-14-16-32(2)26-40(47(42,43)36-21-12-7-13-22-36)41(4)33(3)23-24-37(38(41)29-44-27-34-17-8-5-9-18-34)39(25-31)46-30-45-28-35-19-10-6-11-20-35/h5-13,16-22,25,33,37-40H,14-15,23-24,26-30H2,1-4H3/b31-25+,32-16+/t33-,37-,38+,39-,40?,41+/m1/s1
InChIKeyWPBOXQXKBBSIPQ-DUTWVTQQSA-N
MW656.93 g/mol
LogP9.35
Rot. Bonds11

About (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene

(1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene (PubChem CID 11828454) has the molecular formula C41H52O5S and a molecular weight of 656.93 g/mol. Its IUPAC name is (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene.

Molecular Properties

Compound Name(1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene
PubChem CID11828454
Molecular FormulaC41H52O5S
Molecular Weight656.93 g/mol
Exact Mass656.35
IUPAC Name(1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene
SMILESC/C1=C\[C@@H](OCOCc2ccccc2)[C@@H]2CC[C@@H](C)[C@](C)(C(S(=O)(=O)c3ccccc3)C/C(C)=C/CC1)[C@H]2COCc1ccccc1
InChIInChI=1S/C41H52O5S/c1-31-15-14-16-32(2)26-40(47(42,43)36-21-12-7-13-22-36)41(4)33(3)23-24-37(38(41)29-44-27-34-17-8-5-9-18-34)39(25-31)46-30-45-28-35-19-10-6-11-20-35/h5-13,16-22,25,33,37-40H,14-15,23-24,26-30H2,1-4H3/b31-25+,32-16+/t33-,37-,38+,39-,40?,41+/m1/s1
InChIKeyWPBOXQXKBBSIPQ-DUTWVTQQSA-N
XLogP9.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.93
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene?
The IUPAC name of (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene (CID 11828454) is (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene.
What is the SMILES notation for (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene?
The canonical SMILES for (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene is C/C1=C\[C@@H](OCOCc2ccccc2)[C@@H]2CC[C@@H](C)[C@](C)(C(S(=O)(=O)c3ccccc3)C/C(C)=C/CC1)[C@H]2COCc1ccccc1.
What is the InChIKey of (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene?
The InChIKey is WPBOXQXKBBSIPQ-DUTWVTQQSA-N. The full InChI is InChI=1S/C41H52O5S/c1-31-15-14-16-32(2)26-40(47(42,43)36-21-12-7-13-22-36)41(4)33(3)23-24-37(38(41)29-44-27-34-17-8-5-9-18-34)39(25-31)46-30-45-28-35-19-10-6-11-20-35/h5-13,16-22,25,33,37-40H,14-15,23-24,26-30H2,1-4H3/b31-25+,32-16+/t33-,37-,38+,39-,40?,41+/m1/s1.
What are the key properties of (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene?
(1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene has a molecular weight of 656.93 g/mol, XLogP of 9.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3E,7E,11S,12R,15S)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-2-(phenylmethoxymethoxy)-15-(phenylmethoxymethyl)bicyclo[9.3.1]pentadeca-3,7-diene is sourced from PubChem (CID 11828454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).