methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate

C34H56O5 — CID 118102603

IUPACmethyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)/C1=C/C(C)=O)C(=O)OC
InChIInChI=1S/C34H56O5/c1-13-15-29(3,4)17-19-32(9,28(37)38-12)20-18-30(5,6)33(10)16-14-23-31(7,8)26(36)25-27(39-25)34(23,11)24(33)21-22(2)35/h21,23,25,27H,13-20H2,1-12H3/b24-21+/t23-,25-,27-,32-,33+,34-/m0/s1
InChIKeyBSPFIBHTCPJOOQ-ZHFWHNNWSA-N
MW544.82 g/mol
LogP7.89
Rot. Bonds11

About methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate

methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate (PubChem CID 118102603) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate
PubChem CID118102603
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Namemethyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)/C1=C/C(C)=O)C(=O)OC
InChIInChI=1S/C34H56O5/c1-13-15-29(3,4)17-19-32(9,28(37)38-12)20-18-30(5,6)33(10)16-14-23-31(7,8)26(36)25-27(39-25)34(23,11)24(33)21-22(2)35/h21,23,25,27H,13-20H2,1-12H3/b24-21+/t23-,25-,27-,32-,33+,34-/m0/s1
InChIKeyBSPFIBHTCPJOOQ-ZHFWHNNWSA-N
XLogP7.89
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate?
The IUPAC name of methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate (CID 118102603) is methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate.
What is the SMILES notation for methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate?
The canonical SMILES for methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate is CCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)/C1=C/C(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate?
The InChIKey is BSPFIBHTCPJOOQ-ZHFWHNNWSA-N. The full InChI is InChI=1S/C34H56O5/c1-13-15-29(3,4)17-19-32(9,28(37)38-12)20-18-30(5,6)33(10)16-14-23-31(7,8)26(36)25-27(39-25)34(23,11)24(33)21-22(2)35/h21,23,25,27H,13-20H2,1-12H3/b24-21+/t23-,25-,27-,32-,33+,34-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate?
methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate has a molecular weight of 544.82 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[(1aR,3aR,6S,7E,7aS,7bR)-3,3,6,7a-tetramethyl-2-oxo-7-(2-oxopropylidene)-3a,4,5,7b-tetrahydro-1aH-naphtho[1,2-b]oxiren-6-yl]-3-methylbutyl]-2,5,5-trimethyloctanoate is sourced from PubChem (CID 118102603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).