(1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

C22H30O6 — CID 174046712

IUPAC(1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)CC4[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)/C(O)=C(\C)O
InChIInChI=1S/C22H30O6/c1-10-5-16-21(27,18(10)25)8-13(9-23)7-15-17-14(6-11(2)22(15,16)28)20(17,4)19(26)12(3)24/h5,7,11,14-17,23-24,26-28H,6,8-9H2,1-4H3/b19-12-/t11-,14?,15+,16-,17-,20?,21-,22-/m1/s1
InChIKeyGLLFUBCUKGHSQH-FWHWKEKGSA-N
MW390.48 g/mol
LogP2.17
Rot. Bonds2

About (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

(1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (PubChem CID 174046712) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.

Molecular Properties

Compound Name(1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID174046712
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)CC4[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)/C(O)=C(\C)O
InChIInChI=1S/C22H30O6/c1-10-5-16-21(27,18(10)25)8-13(9-23)7-15-17-14(6-11(2)22(15,16)28)20(17,4)19(26)12(3)24/h5,7,11,14-17,23-24,26-28H,6,8-9H2,1-4H3/b19-12-/t11-,14?,15+,16-,17-,20?,21-,22-/m1/s1
InChIKeyGLLFUBCUKGHSQH-FWHWKEKGSA-N
XLogP2.17
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[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 (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The IUPAC name of (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one (CID 174046712) is (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one.
What is the SMILES notation for (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The canonical SMILES for (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[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)CC4[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)/C(O)=C(\C)O.
What is the InChIKey of (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
The InChIKey is GLLFUBCUKGHSQH-FWHWKEKGSA-N. The full InChI is InChI=1S/C22H30O6/c1-10-5-16-21(27,18(10)25)8-13(9-23)7-15-17-14(6-11(2)22(15,16)28)20(17,4)19(26)12(3)24/h5,7,11,14-17,23-24,26-28H,6,8-9H2,1-4H3/b19-12-/t11-,14?,15+,16-,17-,20?,21-,22-/m1/s1.
What are the key properties of (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one?
(1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one has a molecular weight of 390.48 g/mol, XLogP of 2.17, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,10S,11R,15R)-12-[(Z)-1,2-dihydroxyprop-1-enyl]-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one is sourced from PubChem (CID 174046712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).