4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate

C25H40O6 — CID 162905011

IUPAC4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)C(=O)OC)[C@H]1CCC=C2C
InChIInChI=1S/C25H40O6/c1-17(23(28)30-6)12-14-24(4)18(2)13-15-25(19(3)8-7-9-20(24)25)16-31-22(27)11-10-21(26)29-5/h8,17-18,20H,7,9-16H2,1-6H3/t17-,18-,20-,24+,25-/m1/s1
InChIKeyLFPNFHFVASKHJS-RLFCIGJUSA-N
MW436.59 g/mol
LogP4.85
Rot. Bonds9

About 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate

4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate (PubChem CID 162905011) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
PubChem CID162905011
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)C(=O)OC)[C@H]1CCC=C2C
InChIInChI=1S/C25H40O6/c1-17(23(28)30-6)12-14-24(4)18(2)13-15-25(19(3)8-7-9-20(24)25)16-31-22(27)11-10-21(26)29-5/h8,17-18,20H,7,9-16H2,1-6H3/t17-,18-,20-,24+,25-/m1/s1
InChIKeyLFPNFHFVASKHJS-RLFCIGJUSA-N
XLogP4.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate (CID 162905011) is 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)C(=O)OC)[C@H]1CCC=C2C.
What is the InChIKey of 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
The InChIKey is LFPNFHFVASKHJS-RLFCIGJUSA-N. The full InChI is InChI=1S/C25H40O6/c1-17(23(28)30-6)12-14-24(4)18(2)13-15-25(19(3)8-7-9-20(24)25)16-31-22(27)11-10-21(26)29-5/h8,17-18,20H,7,9-16H2,1-6H3/t17-,18-,20-,24+,25-/m1/s1.
What are the key properties of 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 436.59 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(4aS,7R,8S,8aR)-8-[(3R)-4-methoxy-3-methyl-4-oxobutyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 162905011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).