(3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one

C27H40O4 — CID 10906097

IUPAC(3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one
SMILESCO[C@@]12C[C@H](C(=O)C[C@H](C)COCc3ccccc3)[C@@]3(C)CC[C@@H](C(C)C)[C@@H](O1)[C@H]3C2
InChIInChI=1S/C27H40O4/c1-18(2)21-11-12-26(4)22(14-27(29-5)15-23(26)25(21)31-27)24(28)13-19(3)16-30-17-20-9-7-6-8-10-20/h6-10,18-19,21-23,25H,11-17H2,1-5H3/t19-,21-,22+,23+,25+,26+,27-/m0/s1
InChIKeyZKABPSSPKZCXFB-IOLZPIDHSA-N
MW428.61 g/mol
LogP5.64
Rot. Bonds9

About (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one

(3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one (PubChem CID 10906097) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one
PubChem CID10906097
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one
SMILESCO[C@@]12C[C@H](C(=O)C[C@H](C)COCc3ccccc3)[C@@]3(C)CC[C@@H](C(C)C)[C@@H](O1)[C@H]3C2
InChIInChI=1S/C27H40O4/c1-18(2)21-11-12-26(4)22(14-27(29-5)15-23(26)25(21)31-27)24(28)13-19(3)16-30-17-20-9-7-6-8-10-20/h6-10,18-19,21-23,25H,11-17H2,1-5H3/t19-,21-,22+,23+,25+,26+,27-/m0/s1
InChIKeyZKABPSSPKZCXFB-IOLZPIDHSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one?
The IUPAC name of (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one (CID 10906097) is (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one.
What is the SMILES notation for (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one?
The canonical SMILES for (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one is CO[C@@]12C[C@H](C(=O)C[C@H](C)COCc3ccccc3)[C@@]3(C)CC[C@@H](C(C)C)[C@@H](O1)[C@H]3C2.
What is the InChIKey of (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one?
The InChIKey is ZKABPSSPKZCXFB-IOLZPIDHSA-N. The full InChI is InChI=1S/C27H40O4/c1-18(2)21-11-12-26(4)22(14-27(29-5)15-23(26)25(21)31-27)24(28)13-19(3)16-30-17-20-9-7-6-8-10-20/h6-10,18-19,21-23,25H,11-17H2,1-5H3/t19-,21-,22+,23+,25+,26+,27-/m0/s1.
What are the key properties of (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one?
(3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one has a molecular weight of 428.61 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,3S,4S,7S,8R,9S)-1-methoxy-4-methyl-7-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-3-yl]-3-methyl-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 10906097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).