(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

C34H42O6 — CID 127043739

About (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (PubChem CID 127043739) has the molecular formula C34H42O6 and a molecular weight of 546.70 g/mol. Its IUPAC name is (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.

Molecular Properties

• Compound Name: (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
• PubChem CID: 127043739
• Molecular Formula: C34H42O6
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.30
• IUPAC Name: (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
• SMILES: CC(C)=CCc1c(O)c(C/C=C/C(C)C)c(O)c2c1O[C@@]13C(=C[C@H]4CC1C(C)(C)O[C@]3(CC=C(C)C)C4=O)C2=O
• InChI: InChI=1S/C34H42O6/c1-18(2)10-9-11-22-27(35)23(13-12-19(3)4)30-26(28(22)36)29(37)24-16-21-17-25-32(7,8)40-33(31(21)38,15-14-20(5)6)34(24,25)39-30/h9-10,12,14,16,18,21,25,35-36H,11,13,15,17H2,1-8H3/b10-9+/t21-,25?,33+,34-/m0/s1
• InChIKey: PYXXGWNBZKUTCM-YNDPSWSTSA-N
• XLogP: 6.72
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

The IUPAC name of (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (CID 127043739) is (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.

What is the SMILES notation for (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

The canonical SMILES for (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is CC(C)=CCc1c(O)c(C/C=C/C(C)C)c(O)c2c1O[C@@]13C(=C[C@H]4CC1C(C)(C)O[C@]3(CC=C(C)C)C4=O)C2=O.

What is the InChIKey of (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

The InChIKey is PYXXGWNBZKUTCM-YNDPSWSTSA-N. The full InChI is InChI=1S/C34H42O6/c1-18(2)10-9-11-22-27(35)23(13-12-19(3)4)30-26(28(22)36)29(37)24-16-21-17-25-32(7,8)40-33(31(21)38,15-14-20(5)6)34(24,25)39-30/h9-10,12,14,16,18,21,25,35-36H,11,13,15,17H2,1-8H3/b10-9+/t21-,25?,33+,34-/m0/s1.

What are the key properties of (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?

(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione has a molecular weight of 546.70 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is sourced from PubChem (CID 127043739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).