(1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione

C29H34O10 — CID 10325060

IUPAC(1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione
SMILESCOc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)[C@H]5O[C@H]5C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIInChI=1S/C29H34O10/c1-25(2)23-21(38-23)22(30)27(4)28(25,32)9-8-26(3)29(27,33)13-15-17(39-26)12-16(37-24(15)31)14-10-18(34-5)20(36-7)19(11-14)35-6/h10-12,21,23,32-33H,8-9,13H2,1-7H3/t21-,23-,26-,27+,28-,29-/m1/s1
InChIKeyZNQDSYLSZDFTOZ-GEGISWJQSA-N
MW542.58 g/mol
LogP2.66
Rot. Bonds4

About (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione

(1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione (PubChem CID 10325060) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione.

Molecular Properties

Compound Name(1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione
PubChem CID10325060
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name(1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione
SMILESCOc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)[C@H]5O[C@H]5C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIInChI=1S/C29H34O10/c1-25(2)23-21(38-23)22(30)27(4)28(25,32)9-8-26(3)29(27,33)13-15-17(39-26)12-16(37-24(15)31)14-10-18(34-5)20(36-7)19(11-14)35-6/h10-12,21,23,32-33H,8-9,13H2,1-7H3/t21-,23-,26-,27+,28-,29-/m1/s1
InChIKeyZNQDSYLSZDFTOZ-GEGISWJQSA-N
XLogP2.66
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione?
The IUPAC name of (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione (CID 10325060) is (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione.
What is the SMILES notation for (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione?
The canonical SMILES for (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione is COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)[C@H]5O[C@H]5C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC.
What is the InChIKey of (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione?
The InChIKey is ZNQDSYLSZDFTOZ-GEGISWJQSA-N. The full InChI is InChI=1S/C29H34O10/c1-25(2)23-21(38-23)22(30)27(4)28(25,32)9-8-26(3)29(27,33)13-15-17(39-26)12-16(37-24(15)31)14-10-18(34-5)20(36-7)19(11-14)35-6/h10-12,21,23,32-33H,8-9,13H2,1-7H3/t21-,23-,26-,27+,28-,29-/m1/s1.
What are the key properties of (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione?
(1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione has a molecular weight of 542.58 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,8R,11R)-1,8-dihydroxy-2,7,7,11-tetramethyl-15-(3,4,5-trimethoxyphenyl)-5,12,16-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-13(18),14-diene-3,17-dione is sourced from PubChem (CID 10325060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).