[(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate

C24H36O7 — CID 10670579

IUPAC[(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@]2(O[C@@H]2C[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@H]23)[C@@H]1O
InChIInChI=1S/C24H36O7/c1-13-8-7-9-17-22(13,5)11-10-14(2)23(17,6)12-18-24(31-18)19(27)20(28-15(3)25)30-21(24)29-16(4)26/h8,14,17-21,27H,7,9-12H2,1-6H3/t14-,17+,18-,19-,20+,21-,22+,23+,24+/m1/s1
InChIKeyRVFCBWZSWQCSCW-QGSQKNFOSA-N
MW436.55 g/mol
LogP3.48
Rot. Bonds4

About [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate

[(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate (PubChem CID 10670579) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate
PubChem CID10670579
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@]2(O[C@@H]2C[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@H]23)[C@@H]1O
InChIInChI=1S/C24H36O7/c1-13-8-7-9-17-22(13,5)11-10-14(2)23(17,6)12-18-24(31-18)19(27)20(28-15(3)25)30-21(24)29-16(4)26/h8,14,17-21,27H,7,9-12H2,1-6H3/t14-,17+,18-,19-,20+,21-,22+,23+,24+/m1/s1
InChIKeyRVFCBWZSWQCSCW-QGSQKNFOSA-N
XLogP3.48
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate (CID 10670579) is [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate is CC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@]2(O[C@@H]2C[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@H]23)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
The InChIKey is RVFCBWZSWQCSCW-QGSQKNFOSA-N. The full InChI is InChI=1S/C24H36O7/c1-13-8-7-9-17-22(13,5)11-10-14(2)23(17,6)12-18-24(31-18)19(27)20(28-15(3)25)30-21(24)29-16(4)26/h8,14,17-21,27H,7,9-12H2,1-6H3/t14-,17+,18-,19-,20+,21-,22+,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
[(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate has a molecular weight of 436.55 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-4-hydroxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate is sourced from PubChem (CID 10670579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).