[(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

C26H38O8 — CID 155515123

IUPAC[(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CCC1C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H38O8/c1-15-7-10-22-25(5,12-11-23(34-18(4)29)26(22,6)14-32-16(2)27)20(15)9-8-19-21(33-17(3)28)13-31-24(19)30/h19-23H,1,7-14H2,2-6H3/t19?,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyDYMFSJLNXUUSHN-LYFDTUCRSA-N
MW478.58 g/mol
LogP3.75
Rot. Bonds7

About [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

[(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 155515123) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID155515123
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name[(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CCC1C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H38O8/c1-15-7-10-22-25(5,12-11-23(34-18(4)29)26(22,6)14-32-16(2)27)20(15)9-8-19-21(33-17(3)28)13-31-24(19)30/h19-23H,1,7-14H2,2-6H3/t19?,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyDYMFSJLNXUUSHN-LYFDTUCRSA-N
XLogP3.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (CID 155515123) is [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CCC1C(=O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is DYMFSJLNXUUSHN-LYFDTUCRSA-N. The full InChI is InChI=1S/C26H38O8/c1-15-7-10-22-25(5,12-11-23(34-18(4)29)26(22,6)14-32-16(2)27)20(15)9-8-19-21(33-17(3)28)13-31-24(19)30/h19-23H,1,7-14H2,2-6H3/t19?,20-,21-,22+,23-,25+,26+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 478.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[2-[(4S)-4-acetyloxy-2-oxooxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 155515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).