(1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione

C23H30O5 — CID 10045703

IUPAC(1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione
SMILESCC(C)[C@@H]1OC(=O)[C@]12C[C@@H](C)[C@](O)(c1ccccc1)[C@]1(C2)C(=O)O[C@H]1C(C)C
InChIInChI=1S/C23H30O5/c1-13(2)17-21(19(24)27-17)11-15(5)23(26,16-9-7-6-8-10-16)22(12-21)18(14(3)4)28-20(22)25/h6-10,13-15,17-18,26H,11-12H2,1-5H3/t15-,17+,18+,21+,22+,23+/m1/s1
InChIKeyXDHLYRVYQSNNPD-NKFVPWBASA-N
MW386.49 g/mol
LogP3.44
Rot. Bonds3

About (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione

(1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione (PubChem CID 10045703) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione.

Molecular Properties

Compound Name(1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione
PubChem CID10045703
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione
SMILESCC(C)[C@@H]1OC(=O)[C@]12C[C@@H](C)[C@](O)(c1ccccc1)[C@]1(C2)C(=O)O[C@H]1C(C)C
InChIInChI=1S/C23H30O5/c1-13(2)17-21(19(24)27-17)11-15(5)23(26,16-9-7-6-8-10-16)22(12-21)18(14(3)4)28-20(22)25/h6-10,13-15,17-18,26H,11-12H2,1-5H3/t15-,17+,18+,21+,22+,23+/m1/s1
InChIKeyXDHLYRVYQSNNPD-NKFVPWBASA-N
XLogP3.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione?
The IUPAC name of (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione (CID 10045703) is (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione.
What is the SMILES notation for (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione?
The canonical SMILES for (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione is CC(C)[C@@H]1OC(=O)[C@]12C[C@@H](C)[C@](O)(c1ccccc1)[C@]1(C2)C(=O)O[C@H]1C(C)C.
What is the InChIKey of (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione?
The InChIKey is XDHLYRVYQSNNPD-NKFVPWBASA-N. The full InChI is InChI=1S/C23H30O5/c1-13(2)17-21(19(24)27-17)11-15(5)23(26,16-9-7-6-8-10-16)22(12-21)18(14(3)4)28-20(22)25/h6-10,13-15,17-18,26H,11-12H2,1-5H3/t15-,17+,18+,21+,22+,23+/m1/s1.
What are the key properties of (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione?
(1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione has a molecular weight of 386.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,9S,10S,11R)-10-hydroxy-11-methyl-10-phenyl-1,9-di(propan-2-yl)-2,8-dioxadispiro[3.1.36.34]dodecane-3,7-dione is sourced from PubChem (CID 10045703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).