(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one

C22H32O4 — CID 11581288

IUPAC(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
SMILESCOc1c(OC)c2c(c(OC)c1C(C)C)C(=O)[C@@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H32O4/c1-12(2)13-17(24-6)14-15(19(26-8)18(13)25-7)22(5)11-9-10-21(3,4)20(22)16(14)23/h12,20H,9-11H2,1-8H3/t20-,22-/m1/s1
InChIKeyWVFFBYDELJDCQL-IFMALSPDSA-N
MW360.49 g/mol
LogP5.12
Rot. Bonds4

About (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one

(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one (PubChem CID 11581288) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one.

Molecular Properties

Compound Name(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
PubChem CID11581288
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
SMILESCOc1c(OC)c2c(c(OC)c1C(C)C)C(=O)[C@@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H32O4/c1-12(2)13-17(24-6)14-15(19(26-8)18(13)25-7)22(5)11-9-10-21(3,4)20(22)16(14)23/h12,20H,9-11H2,1-8H3/t20-,22-/m1/s1
InChIKeyWVFFBYDELJDCQL-IFMALSPDSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one?
The IUPAC name of (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one (CID 11581288) is (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one.
What is the SMILES notation for (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one?
The canonical SMILES for (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one is COc1c(OC)c2c(c(OC)c1C(C)C)C(=O)[C@@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one?
The InChIKey is WVFFBYDELJDCQL-IFMALSPDSA-N. The full InChI is InChI=1S/C22H32O4/c1-12(2)13-17(24-6)14-15(19(26-8)18(13)25-7)22(5)11-9-10-21(3,4)20(22)16(14)23/h12,20H,9-11H2,1-8H3/t20-,22-/m1/s1.
What are the key properties of (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one?
(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one has a molecular weight of 360.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one is sourced from PubChem (CID 11581288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).