(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

C27H40O3 — CID 25208784

About (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (PubChem CID 25208784) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• PubChem CID: 25208784
• Molecular Formula: C27H40O3
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.30
• IUPAC Name: (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• SMILES: CC1CC1/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
• InChI: InChI=1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
• InChIKey: ACIGRLRKXLVDFE-VTJFQSGHSA-N
• XLogP: 5.84
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (CID 25208784) is (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

What is the SMILES notation for (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The canonical SMILES for (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is CC1CC1/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3.

What is the InChIKey of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The InChIKey is ACIGRLRKXLVDFE-VTJFQSGHSA-N. The full InChI is InChI=1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1.

What are the key properties of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol has a molecular weight of 412.61 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is sourced from PubChem (CID 25208784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).