benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C34H40O10 — CID 56843095

IUPACbenzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)C4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C20H28O6.2C7H6O2/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25;2*8-7(9)6-4-2-1-3-5-6/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3;2*1-5H,(H,8,9)/t10-,12+,13-,14-,16-,18-,19-,20?;;/m1../s1
InChIKeyBDXXURBVPCCUJF-VZDYDIMDSA-N
MW608.68 g/mol
LogP2.70
Rot. Bonds3

About benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 56843095) has the molecular formula C34H40O10 and a molecular weight of 608.68 g/mol. Its IUPAC name is benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

Compound Namebenzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID56843095
Molecular FormulaC34H40O10
Molecular Weight608.68 g/mol
Exact Mass608.26
IUPAC Namebenzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)C4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C20H28O6.2C7H6O2/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25;2*8-7(9)6-4-2-1-3-5-6/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3;2*1-5H,(H,8,9)/t10-,12+,13-,14-,16-,18-,19-,20?;;/m1../s1
InChIKeyBDXXURBVPCCUJF-VZDYDIMDSA-N
XLogP2.70
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 52.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The IUPAC name of benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 56843095) is benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.
What is the SMILES notation for benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The canonical SMILES for benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)C4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The InChIKey is BDXXURBVPCCUJF-VZDYDIMDSA-N. The full InChI is InChI=1S/C20H28O6.2C7H6O2/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25;2*8-7(9)6-4-2-1-3-5-6/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3;2*1-5H,(H,8,9)/t10-,12+,13-,14-,16-,18-,19-,20?;;/m1../s1.
What are the key properties of benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 608.68 g/mol, XLogP of 2.70, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(1S,2S,6R,10S,11R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 56843095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).