(9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]

C28H25OS+ — CID 142344509

IUPAC(9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]
SMILESCc1ccc2c(c1)C1(c3ccccc3C3C=CC=C[C@@H]31)c1cc(C)c(C)cc1[S+]2O
InChIInChI=1S/C28H25OS/c1-17-12-13-26-24(14-17)28(25-15-18(2)19(3)16-27(25)30(26)29)22-10-6-4-8-20(22)21-9-5-7-11-23(21)28/h4-16,20,22,29H,1-3H3/q+1/t20?,22-,28?,30?/m0/s1
InChIKeyURZHATTWKXTJRZ-BCPVXUNUSA-N
MW409.57 g/mol
LogP6.61
Rot. Bonds

About (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]

(9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium] (PubChem CID 142344509) has the molecular formula C28H25OS+ and a molecular weight of 409.57 g/mol. Its IUPAC name is (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium].

Molecular Properties

Compound Name(9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]
PubChem CID142344509
Molecular FormulaC28H25OS+
Molecular Weight409.57 g/mol
Exact Mass409.16
IUPAC Name(9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]
SMILESCc1ccc2c(c1)C1(c3ccccc3C3C=CC=C[C@@H]31)c1cc(C)c(C)cc1[S+]2O
InChIInChI=1S/C28H25OS/c1-17-12-13-26-24(14-17)28(25-15-18(2)19(3)16-27(25)30(26)29)22-10-6-4-8-20(22)21-9-5-7-11-23(21)28/h4-16,20,22,29H,1-3H3/q+1/t20?,22-,28?,30?/m0/s1
InChIKeyURZHATTWKXTJRZ-BCPVXUNUSA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium] with MolForge

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Related Compounds

ethane;4-[9-(4-hydroxyphenyl)-4a,9a-dihydrofluoren-9-yl]phenol;propane
CID 158720104
7,9,9-trimethyl-4a,9a-dihydrofluorene
CID 142301822
[2'-(2-methylbenzoyl)spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-yl]-(2-methylphenyl)methanone
CID 146649580
5-[2,4-dimethyl-5-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-dimethylphenol;7-methyl-9,9-diphenyl-4a,9a-dihydrofluorene
CID 143802774
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-4a,9a-dihydrofluorene]
CID 135233943
spiro[4a,9a-dihydrofluorene-9,1'-cyclohexane]
CID 145280766
7,19-bis(fluorosulfonyloxy)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-4a,9a-dihydrofluorene]
CID 171538274
N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine
CID 166958485
2,4-diphenyl-6-(7-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 166953099
9-(2,5-dimethylphenyl)-9H-fluorene
CID 10730779
9-[4-[3-[4-(9-hydroxy-4a,9a-dihydrofluoren-9-yl)phenyl]phenyl]phenyl]-4b-methyl-8aH-fluoren-9-ol
CID 123666280
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-2-amine
CID 145141242

Frequently Asked Questions

What is the IUPAC name of (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]?
The IUPAC name of (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium] (CID 142344509) is (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium].
What is the SMILES notation for (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]?
The canonical SMILES for (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium] is Cc1ccc2c(c1)C1(c3ccccc3C3C=CC=C[C@@H]31)c1cc(C)c(C)cc1[S+]2O.
What is the InChIKey of (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]?
The InChIKey is URZHATTWKXTJRZ-BCPVXUNUSA-N. The full InChI is InChI=1S/C28H25OS/c1-17-12-13-26-24(14-17)28(25-15-18(2)19(3)16-27(25)30(26)29)22-10-6-4-8-20(22)21-9-5-7-11-23(21)28/h4-16,20,22,29H,1-3H3/q+1/t20?,22-,28?,30?/m0/s1.
What are the key properties of (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium]?
(9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium] has a molecular weight of 409.57 g/mol, XLogP of 6.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-10'-hydroxy-2',3',7'-trimethylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthen-10-ium] is sourced from PubChem (CID 142344509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).