(6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C27H28N2O2 — CID 118291626

IUPAC(6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4ccccc4)nc3[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H28N2O2/c1-19-23-13-12-21-18-28-25(20-8-4-2-5-9-20)29-24(21)26(23,22-10-6-3-7-11-22)14-15-27(19)30-16-17-31-27/h2-11,18-19,23H,12-17H2,1H3/t19-,23-,26+/m0/s1
InChIKeyGXOJCGXNPUTCSR-FPDDQMOCSA-N
MW412.53 g/mol
LogP5.17
Rot. Bonds2

About (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 118291626) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID118291626
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4ccccc4)nc3[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H28N2O2/c1-19-23-13-12-21-18-28-25(20-8-4-2-5-9-20)29-24(21)26(23,22-10-6-3-7-11-22)14-15-27(19)30-16-17-31-27/h2-11,18-19,23H,12-17H2,1H3/t19-,23-,26+/m0/s1
InChIKeyGXOJCGXNPUTCSR-FPDDQMOCSA-N
XLogP5.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 118291626) is (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].
What is the SMILES notation for (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@H]1[C@@H]2CCc3cnc(-c4ccccc4)nc3[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is GXOJCGXNPUTCSR-FPDDQMOCSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-23-13-12-21-18-28-25(20-8-4-2-5-9-20)29-24(21)26(23,22-10-6-3-7-11-22)14-15-27(19)30-16-17-31-27/h2-11,18-19,23H,12-17H2,1H3/t19-,23-,26+/m0/s1.
What are the key properties of (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 412.53 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,10'aS)-7'-methyl-2',10'a-diphenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 118291626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).