(2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one

C30H44O4 — CID 10895955

About (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one

(2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one (PubChem CID 10895955) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one
• PubChem CID: 10895955
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one
• SMILES: C=C([C@@H]1CC=C(C)C(=O)O1)[C@H]1CC[C@]2(C)C1CC[C@@H]1[C@]34CCC(O)(OC3)C(C)(C)C4CC[C@]12C
• InChI: InChI=1S/C30H44O4/c1-18-7-9-22(34-25(18)31)19(2)20-11-13-27(5)21(20)8-10-24-28(27,6)14-12-23-26(3,4)30(32)16-15-29(23,24)17-33-30/h7,20-24,32H,2,8-17H2,1,3-6H3/t20-,21?,22+,23?,24+,27-,28-,29-,30?/m1/s1
• InChIKey: GNMZYIRHZHRDGC-BNSVOBRFSA-N
• XLogP: 6.19
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one?

The IUPAC name of (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one (CID 10895955) is (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one.

What is the SMILES notation for (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one?

The canonical SMILES for (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one is C=C([C@@H]1CC=C(C)C(=O)O1)[C@H]1CC[C@]2(C)C1CC[C@@H]1[C@]34CCC(O)(OC3)C(C)(C)C4CC[C@]12C.

What is the InChIKey of (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one?

The InChIKey is GNMZYIRHZHRDGC-BNSVOBRFSA-N. The full InChI is InChI=1S/C30H44O4/c1-18-7-9-22(34-25(18)31)19(2)20-11-13-27(5)21(20)8-10-24-28(27,6)14-12-23-26(3,4)30(32)16-15-29(23,24)17-33-30/h7,20-24,32H,2,8-17H2,1,3-6H3/t20-,21?,22+,23?,24+,27-,28-,29-,30?/m1/s1.

What are the key properties of (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one?

(2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one has a molecular weight of 468.68 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(1S,2S,6S,9R,10R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10895955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).