[(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate

C25H40O6 — CID 162920062

IUPAC[(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate
SMILESC=C1[C@H](O)C[C@H]2C(C)(C)[C@H](OC(=O)[C@H](C)CC)C(O)C[C@]2(C)[C@H]1C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C25H40O6/c1-8-13(2)23(29)31-22-18(27)12-25(7)16(10-19-14(3)9-21(28)30-19)15(4)17(26)11-20(25)24(22,5)6/h13-14,16-20,22,26-27H,4,8-12H2,1-3,5-7H3/t13-,14-,16+,17-,18?,19+,20+,22-,25-/m1/s1
InChIKeyDVDRXXVCKATKHK-MTEPRANESA-N
MW436.59 g/mol
LogP3.64
Rot. Bonds5

About [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate

[(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate (PubChem CID 162920062) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate
PubChem CID162920062
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate
SMILESC=C1[C@H](O)C[C@H]2C(C)(C)[C@H](OC(=O)[C@H](C)CC)C(O)C[C@]2(C)[C@H]1C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C25H40O6/c1-8-13(2)23(29)31-22-18(27)12-25(7)16(10-19-14(3)9-21(28)30-19)15(4)17(26)11-20(25)24(22,5)6/h13-14,16-20,22,26-27H,4,8-12H2,1-3,5-7H3/t13-,14-,16+,17-,18?,19+,20+,22-,25-/m1/s1
InChIKeyDVDRXXVCKATKHK-MTEPRANESA-N
XLogP3.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate (CID 162920062) is [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate is C=C1[C@H](O)C[C@H]2C(C)(C)[C@H](OC(=O)[C@H](C)CC)C(O)C[C@]2(C)[C@H]1C[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate?
The InChIKey is DVDRXXVCKATKHK-MTEPRANESA-N. The full InChI is InChI=1S/C25H40O6/c1-8-13(2)23(29)31-22-18(27)12-25(7)16(10-19-14(3)9-21(28)30-19)15(4)17(26)11-20(25)24(22,5)6/h13-14,16-20,22,26-27H,4,8-12H2,1-3,5-7H3/t13-,14-,16+,17-,18?,19+,20+,22-,25-/m1/s1.
What are the key properties of [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate?
[(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate has a molecular weight of 436.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,5R,7R,8aR)-3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[[(2S,3R)-3-methyl-5-oxooxolan-2-yl]methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162920062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).