(11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one

C20H28O6 — CID 155929433

IUPAC(11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one
SMILESCC1=CC2(O)C(O)(CC1)C1(C)CC(=O)O[C@H]3C(C(C)C)=C(C)C2(O)C31O
InChIInChI=1S/C20H28O6/c1-10(2)14-12(4)19(24)18(23)8-11(3)6-7-17(18,22)16(5)9-13(21)26-15(14)20(16,19)25/h8,10,15,22-25H,6-7,9H2,1-5H3/t15-,16?,17?,18?,19?,20?/m0/s1
InChIKeyQADBIUBDQWWKLB-ZZRKNQPCSA-N
MW364.44 g/mol
LogP0.97
Rot. Bonds1

About (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one

(11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one (PubChem CID 155929433) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one.

Molecular Properties

Compound Name(11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one
PubChem CID155929433
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one
SMILESCC1=CC2(O)C(O)(CC1)C1(C)CC(=O)O[C@H]3C(C(C)C)=C(C)C2(O)C31O
InChIInChI=1S/C20H28O6/c1-10(2)14-12(4)19(24)18(23)8-11(3)6-7-17(18,22)16(5)9-13(21)26-15(14)20(16,19)25/h8,10,15,22-25H,6-7,9H2,1-5H3/t15-,16?,17?,18?,19?,20?/m0/s1
InChIKeyQADBIUBDQWWKLB-ZZRKNQPCSA-N
XLogP0.97
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one?
The IUPAC name of (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one (CID 155929433) is (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one.
What is the SMILES notation for (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one?
The canonical SMILES for (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one is CC1=CC2(O)C(O)(CC1)C1(C)CC(=O)O[C@H]3C(C(C)C)=C(C)C2(O)C31O.
What is the InChIKey of (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one?
The InChIKey is QADBIUBDQWWKLB-ZZRKNQPCSA-N. The full InChI is InChI=1S/C20H28O6/c1-10(2)14-12(4)19(24)18(23)8-11(3)6-7-17(18,22)16(5)9-13(21)26-15(14)20(16,19)25/h8,10,15,22-25H,6-7,9H2,1-5H3/t15-,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one?
(11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one has a molecular weight of 364.44 g/mol, XLogP of 0.97, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15S)-2,7,8,15-tetrahydroxy-1,5,9-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.6.1.02,7.011,15]pentadeca-5,9-dien-13-one is sourced from PubChem (CID 155929433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).